Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:05:47 UTC |
---|
Update date | 2015-07-20 21:55:02 UTC |
---|
Primary ID | FDB003407 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Methyl cyclohexanecarboxylate |
---|
Description | Methyl cyclohexanecarboxylate, also known as fema 3568 or hexahydrobenzoic acid methyl ester, belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl cyclohexanecarboxylate is a berry, estery, and fruity tasting compound. Based on a literature review very few articles have been published on Methyl cyclohexanecarboxylate. |
---|
CAS Number | 4630-82-4 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C8H14O2 |
---|
IUPAC name | methyl cyclohexanecarboxylate |
---|
InChI Identifier | InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3 |
---|
InChI Key | ZQWPRMPSCMSAJU-UHFFFAOYSA-N |
---|
Isomeric SMILES | COC(=O)C1CCCCC1 |
---|
Average Molecular Weight | 142.1956 |
---|
Monoisotopic Molecular Weight | 142.099379692 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Carboxylic acid derivatives |
---|
Direct Parent | Methyl esters |
---|
Alternative Parents | |
---|
Substituents | - Methyl ester
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Source: Biological location: |
---|
Role | Industrial application: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
GC-MS | Methyl cyclohexanecarboxylate, non-derivatized, GC-MS Spectrum | splash10-0bu9-9300000000-4e253eb261ff28940df3 | Spectrum | GC-MS | Methyl cyclohexanecarboxylate, non-derivatized, GC-MS Spectrum | splash10-0bu9-9300000000-4e253eb261ff28940df3 | Spectrum | Predicted GC-MS | Methyl cyclohexanecarboxylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001l-9300000000-3b8580be3f4f87a8f092 | Spectrum | Predicted GC-MS | Methyl cyclohexanecarboxylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-1900000000-7c75d866855dfdd9025a | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ox-5900000000-5335c262f7c3be73354c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0536-9000000000-fa98ac655b4ed1289fd7 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-8a6427304754d4261dee | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-864d5c832117c911b41c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057i-9500000000-2bddacfd6c82635ad3b3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001l-7900000000-7e734b8c3b037d47e878 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9000000000-5b2dd29e128fa30662df | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053u-9000000000-1c735930e6304af3c93e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-79021d3c77ca4f42cfb6 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-2900000000-dbe4e092e45176c958f4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0550-8900000000-f1face1dec9c6886bbc4 | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 19536 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 20748 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB31343 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | CXX15-R:CXX17-T |
---|
EAFUS ID | 2296 |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | 4630-82-4 |
---|
GoodScent ID | rw1028511 |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|